N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide

C27H30ClN5O3S — CID 71184637

IUPACN-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ncc3c(n2)CCN(C2CCC(CN)(c4cccc(Cl)c4)CC2)C3=O)c1
InChIInChI=1S/C27H30ClN5O3S/c1-37(35,36)32-21-7-2-4-18(14-21)25-30-16-23-24(31-25)10-13-33(26(23)34)22-8-11-27(17-29,12-9-22)19-5-3-6-20(28)15-19/h2-7,14-16,22,32H,8-13,17,29H2,1H3
InChIKeyWSXQIEVQFGQJGB-UHFFFAOYSA-N
MW540.09 g/mol
LogP4.01
Rot. Bonds6

About N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide

N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide (PubChem CID 71184637) has the molecular formula C27H30ClN5O3S and a molecular weight of 540.09 g/mol. Its IUPAC name is N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide
PubChem CID71184637
Molecular FormulaC27H30ClN5O3S
Molecular Weight540.09 g/mol
Exact Mass539.18
IUPAC NameN-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ncc3c(n2)CCN(C2CCC(CN)(c4cccc(Cl)c4)CC2)C3=O)c1
InChIInChI=1S/C27H30ClN5O3S/c1-37(35,36)32-21-7-2-4-18(14-21)25-30-16-23-24(31-25)10-13-33(26(23)34)22-8-11-27(17-29,12-9-22)19-5-3-6-20(28)15-19/h2-7,14-16,22,32H,8-13,17,29H2,1H3
InChIKeyWSXQIEVQFGQJGB-UHFFFAOYSA-N
XLogP4.01
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.09
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide (CID 71184637) is N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ncc3c(n2)CCN(C2CCC(CN)(c4cccc(Cl)c4)CC2)C3=O)c1.
What is the InChIKey of N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide?
The InChIKey is WSXQIEVQFGQJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3S/c1-37(35,36)32-21-7-2-4-18(14-21)25-30-16-23-24(31-25)10-13-33(26(23)34)22-8-11-27(17-29,12-9-22)19-5-3-6-20(28)15-19/h2-7,14-16,22,32H,8-13,17,29H2,1H3.
What are the key properties of N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide?
N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide has a molecular weight of 540.09 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71184637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).